| A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham … S Komorovský, M Repiský, OL Malkina, VG Malkin, I Malkin Ondík, ... The Journal of chemical physics 128 (10), 104101, 2008 | 235 | 2008 |
| Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals S Komorovský, M Repiský, OL Malkina, VG Malkin The Journal of chemical physics 132 (15), 154101, 2010 | 159 | 2010 |
| Relativistic heavy-neighbor-atom effects on nmr shifts: concepts and trends across the periodic table J Vı́cha, J Novotny, S Komorovsky, M Straka, M Kaupp, R Marek Chemical Reviews 120 (15), 7065-7103, 2020 | 143 | 2020 |
| Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the … P Hrobárik, V Hrobáriková, F Meier, M Repiský, S Komorovský, M Kaupp The Journal of Physical Chemistry A 115 (22), 5654-5659, 2011 | 142 | 2011 |
| ReSpect: Relativistic spectroscopy DFT program package M Repisky, S Komorovsky, M Kadek, L Konecny, U Ekström, E Malkin, ... The Journal of Chemical Physics 152 (18), 184101, 2020 | 103 | 2020 |
| Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches J Vícha, J Novotný, M Straka, M Repisky, K Ruud, S Komorovsky, R Marek Physical Chemistry Chemical Physics 17 (38), 24944-24955, 2015 | 100 | 2015 |
| Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure E Malkin, M Repiský, S Komorovský, P Mach, OL Malkina, VG Malkin The Journal of Chemical Physics 134 (4), 044111, 2011 | 95 | 2011 |
| Excitation energies from real-time propagation of the four-component Dirac–Kohn–Sham equation M Repisky, L Konecny, M Kadek, S Komorovsky, OL Malkin, VG Malkin, ... Journal of chemical theory and computation 11 (3), 980-991, 2015 | 92 | 2015 |
| Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems S Komorovsky, M Repisky, K Ruud, OL Malkina, VG Malkin The Journal of Physical Chemistry A 117 (51), 14209-14219, 2013 | 87 | 2013 |
| Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework M Repiský, S Komorovský, OL Malkina, VG Malkin Chemical Physics 356 (1-3), 236-242, 2009 | 78 | 2009 |
| Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework M Repiský, S Komorovský, E Malkin, OL Malkina, VG Malkin Chemical Physics Letters 488 (1-3), 94-97, 2010 | 76 | 2010 |
| Interpreting the paramagnetic NMR spectra of potential Ru (III) metallodrugs: Synergy between experiment and relativistic DFT calculations J Novotný, M Sojka, S Komorovsky, M Nečas, R Marek Journal of the American Chemical Society 138 (27), 8432-8445, 2016 | 75 | 2016 |
| Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition … S Gohr, P Hrobarik, M Repisky, S Komorovsky, K Ruud, M Kaupp The Journal of Physical Chemistry A 119 (51), 12892-12905, 2015 | 72 | 2015 |
| The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding E Malkin, S Komorovsky, M Repisky, TB Demissie, K Ruud The Journal of Physical Chemistry Letters 4 (3), 459-463, 2013 | 71 | 2013 |
| Linking the character of the metal–ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin–orbit coupling J Novotný, J Vícha, PL Bora, M Repisky, M Straka, S Komorovsky, ... Journal of Chemical Theory and Computation 13 (8), 3586-3601, 2017 | 69 | 2017 |
| Relativistic spin–orbit heavy atom on the light atom nmr chemical shifts: general trends across the periodic table explained J Vícha, S Komorovsky, M Repisky, R Marek, M Straka Journal of Chemical Theory and Computation 14 (6), 3025-3039, 2018 | 64 | 2018 |
| Acceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties L Konecny, M Kadek, S Komorovsky, OL Malkina, K Ruud, M Repisky Journal of Chemical Theory and Computation 12 (12), 5823-5833, 2016 | 61 | 2016 |
| Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of -tensor and hyperfine tensor S Komorovský, M Repiský, OL Malkina, VG Malkin, I Malkin, M Kaupp The Journal of chemical physics 124 (8), 084108, 2006 | 55 | 2006 |
| Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods P Hrobárik, M Repiský, S Komorovský, V Hrobáriková, M Kaupp Theoretical Chemistry Accounts 129, 715-725, 2011 | 48 | 2011 |
| Relativistic calculations of nuclear magnetic resonance parameters M Repisky, S Komorovsky, R Bast, K Ruud Gas phase NMR, 267-303, 2016 | 46 | 2016 |
